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Pa2CdPtO8

Alexandria ALEX

Alex-ID: agm004899082 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pa2CdPtO8
Alex-ID
agm004899082
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.43
ų
Cell a
4.8823
Å
Cell b
4.8876
Å
Cell c
7.1421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CdPtO8
Pa
2.00 · 16.7%
Cd
1.00 · 8.3%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.8070
eV/atom
Corrected total energy
-99.3589
eV
Raw total energy
-93.7406
eV

Electronic Structure

Indirect band gap
1.3165
eV
Direct band gap
1.3244
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Pa2O5 Pa2Cd2O7 Cd2Pt3O8

Computed at

2023-01-01 22:23:27.702252

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004899082).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004899082
data_agm004899082
_cell_length_a     4.88230
_cell_length_b     4.88755
_cell_length_c     7.14207
_cell_angle_alpha  89.99553
_cell_angle_beta   89.99582
_cell_angle_gamma  90.00638
_cell_volume       170.42762
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.49991 0.49992 0.75204 1.00000
  Pa2 Pa 0.50009 0.50008 0.24796 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19259 0.80573 0.21740 1.00000
  O2 O 0.70263 0.70381 0.99994 1.00000
  O3 O 0.80723 0.19409 0.21740 1.00000
  O4 O 0.80741 0.19427 0.78260 1.00000
  O5 O 0.29737 0.29619 0.00006 1.00000
  O6 O 0.19277 0.80591 0.78260 1.00000
  O7 O 0.68108 0.68270 0.50006 1.00000
  O8 O 0.31892 0.31730 0.49994 1.00000
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